Information card for entry 7156952

Structure parameters

• Formula: C122 H158 Cl6 N12 O24
• Calculated formula: C122 H158 Cl6 N12 O24
• Title of publication: Thermodynamically driven self-assembly of pyridinearene to hexameric capsules.
• Authors of publication: Kiesilä, Anniina; Beyeh, Ngong Kodiah; Moilanen, Jani O.; Puttreddy, Rakesh; Götz, Sven; Rissanen, Kari; Barran, Perdita; Lützen, Arne; Kalenius, Elina
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 6980 - 6984
• a: 23.7456 ± 0.0011 Å
• b: 29.0274 ± 0.0009 Å
• c: 27.4514 ± 0.0014 Å
• α: 90°
• β: 101.549 ± 0.004°
• γ: 90°
• Cell volume: 18538.4 ± 1.4 ų
• Cell temperature: 119.97 ± 0.11 K
• Ambient diffraction temperature: 119.97 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.2432
• Residual factor for significantly intense reflections: 0.2056
• Weighted residual factors for significantly intense reflections: 0.4494
• Weighted residual factors for all reflections included in the refinement: 0.5139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.789
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No